2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine

C23H30ClN3O — CID 516732

IUPAC2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(OCCC2(Cc3cccc(Cl)c3)CCCCC2)cc1
InChIInChI=1S/C23H30ClN3O/c24-20-6-4-5-19(15-20)16-23(11-2-1-3-12-23)13-14-28-21-9-7-18(8-10-21)17-27-22(25)26/h4-10,15H,1-3,11-14,16-17H2,(H4,25,26,27)
InChIKeyBWEOYGKZCNLZKL-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.08
Rot. Bonds8

About 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine

2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine (PubChem CID 516732) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine
PubChem CID516732
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(OCCC2(Cc3cccc(Cl)c3)CCCCC2)cc1
InChIInChI=1S/C23H30ClN3O/c24-20-6-4-5-19(15-20)16-23(11-2-1-3-12-23)13-14-28-21-9-7-18(8-10-21)17-27-22(25)26/h4-10,15H,1-3,11-14,16-17H2,(H4,25,26,27)
InChIKeyBWEOYGKZCNLZKL-UHFFFAOYSA-N
XLogP5.08
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
1-[(3-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797404
1-[1-[(3-chlorophenyl)methyl]cyclopentyl]-N-methylmethanamine
CID 62726411
1-[(3-chlorophenyl)methyl]cyclopentan-1-ol
CID 60798466
2-[(4-cyclohexyloxyphenyl)methyl]guanidine
CID 110917755
5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]pyrimidine
CID 155555228
2-(3-chlorophenyl)-1-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 26407540
[1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65391761
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
CID 111071423
2-benzylguanidine;bis(tricyclohexylphosphane)
CID 158132606
1-amino-N-[2-(3-chlorophenoxy)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119295699

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine?
The IUPAC name of 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine (CID 516732) is 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine?
The canonical SMILES for 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine is NC(N)=NCc1ccc(OCCC2(Cc3cccc(Cl)c3)CCCCC2)cc1.
What is the InChIKey of 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine?
The InChIKey is BWEOYGKZCNLZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c24-20-6-4-5-19(15-20)16-23(11-2-1-3-12-23)13-14-28-21-9-7-18(8-10-21)17-27-22(25)26/h4-10,15H,1-3,11-14,16-17H2,(H4,25,26,27).
What are the key properties of 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine?
2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine has a molecular weight of 399.97 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 516732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).